# proto-file: third_party/google_research/google_research/smu/dataset.proto
# proto-message: MultipleMolecules
molecules {
  mol_id: 20001
  original_molecule_index: 1
  ini_geo {
    atompos {
      x: 1.795729
      y: 0.186894
      z: -0.027023
    }
    atompos {
      x: -0.470464
      y: 0.186894
      z: -0.027023
    }
    atompos {
      x: 3.809866
      y: 0.186894
      z: -0.027023
    }
    atompos {
      x: -2.484601
      y: 0.186894
      z: -0.027023
    }
    energy {
      val: -77.240567
    }
    gnorm {
      val: 3e-06
    }
  }
  opt_geo {
    atompos {
      z: 1.133096
    }
    atompos {
      z: -1.133096
    }
    atompos {
      z: 3.147236
    }
    atompos {
      z: -3.147236
    }
    energy {
      val: -77.240567
    }
    gnorm {
    }
    enuc {
      val: 24.805948
    }
    brot {
      val: 0.0
      val: 35519.086
      val: 35519.086
    }
  }
  prop {
    calc {
      which_database: STANDARD
    }
    vib_intens {
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 102.9
      val: 102.9
      val: 0.0
      val: 72.7
      val: 0.0
    }
    spe_std_pbe0d3_6311gd {
      val: -77.240567
    }
    spe_check_pbe0_6311gd_tmol {
      val: -77.240381
    }
    spe_check_pbe0_6311gd_mrcc {
      val: -77.240383
    }
    spe_check_pbe0_6311gd_orca {
      val: -77.240406
    }
    spe_stdcat_pbe0_6311gd_tmol {
      val: -76.826347
    }
    spe_stdcat_pbe0_6311gd_mrcc {
      val: -76.826349
    }
    spe_stdcat_pbe0_6311gd_orca {
      val: -76.826369
    }
    spe_std_pbe0_augpc1 {
      val: -77.214243
    }
    spe_std_hf_631gd {
      val: -76.816771
    }
    spe_std_b3lyp_631ppgdp {
      val: -77.33537
    }
    spe_std_b3lyp_augpcs1 {
      val: -77.318288
    }
    spe_std_pbe0_631ppgdp {
      val: -77.230045
    }
    spe_std_pbe0_augpcs1 {
      val: -77.210928
    }
    spe_std_hf_tzvp {
      val: -76.848336
    }
    spe_std_mp2_tzvp {
      val: -77.116989
    }
    spe_std_cc2_tzvp {
      val: -77.121727
    }
    spe_std_hf_3 {
      val: -76.849605
    }
    spe_std_mp2_3 {
      val: -77.158885
    }
    spe_std_hf_4 {
      val: -76.854631
    }
    spe_std_mp2_4 {
      val: -77.183272
    }
    spe_std_hf_34 {
      val: -76.855856
    }
    spe_std_mp2_34 {
      val: -77.200552
    }
    spe_std_hf_cvtz {
      val: -76.850294
    }
    spe_std_mp2full_cvtz {
      val: -77.256863
    }
    spe_std_hf_2sp {
      val: -76.797184
    }
    spe_std_mp2_2sp {
      val: -76.978537
    }
    spe_std_ccsd_2sp {
      val: -76.992779
    }
    spe_std_ccsd_t_2sp {
      val: -76.998762
    }
    spe_std_hf_2sd {
      val: -76.818314
    }
    spe_std_mp2_2sd {
      val: -77.063771
    }
    spe_std_ccsd_2sd {
      val: -77.080489
    }
    spe_std_ccsd_t_2sd {
      val: -77.09089
    }
    spe_std_hf_3psd {
      val: -76.832088
    }
    spe_std_mp2_3psd {
      val: -77.107773
    }
    spe_std_ccsd_3psd {
      val: -77.120977
    }
    spe_comp_b5 {
      val: -77.321445
    }
    spe_comp_b6 {
      val: -77.320541
    }
    vib_zpe {
      val: 16.78
    }
    orb_ehomo_pbe0_6311gd {
      val: -0.30522
    }
    orb_elumo_pbe0_6311gd {
      val: 0.04568
    }
    orb_ehomo_pbe0_augpc1 {
      val: -0.31149
    }
    orb_elumo_pbe0_augpc1 {
      val: 0.00855
    }
    orb_ehomo_pbe0_631ppgdp {
      val: -0.30783
    }
    orb_elumo_pbe0_631ppgdp {
      val: 0.0128
    }
    orb_ehomo_pbe0_augpcs1 {
      val: -0.31136
    }
    orb_elumo_pbe0_augpcs1 {
      val: 0.00849
    }
    orb_ehomo_b3lyp_631ppgdp {
      val: -0.29821
    }
    orb_elumo_b3lyp_631ppgdp {
      val: 0.00469
    }
    orb_ehomo_b3lyp_augpcs1 {
      val: -0.30232
    }
    orb_elumo_b3lyp_augpcs1 {
      val: 0.00096
    }
    orb_ehomo_hf_631gd {
      val: -0.40116
    }
    orb_elumo_hf_631gd {
      val: 0.21804
    }
    orb_ehomo_hf_tzvp {
      val: -0.41163
    }
    orb_elumo_hf_tzvp {
      val: 0.15655
    }
    orb_ehomo_hf_3 {
      val: -0.41042
    }
    orb_elumo_hf_3 {
      val: 0.15097
    }
    orb_ehomo_hf_4 {
      val: -0.41143
    }
    orb_elumo_hf_4 {
      val: 0.12938
    }
    orb_ehomo_hf_cvtz {
      val: -0.41049
    }
    orb_elumo_hf_cvtz {
      val: 0.15049
    }
    exc_ene_cc2_tzvp {
      val: 0.27967
      val: 0.2925
      val: 0.2925
      val: 0.35517
      val: 0.35517
    }
    exc_os_cc2_tzvp {
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
    }
    nmr_pbe0_631ppgdp {
      val: 130.8096
      val: 130.8096
      val: 30.2304
      val: 30.2304
      prec: 0.0064
      prec: 0.0064
      prec: 0.0016
      prec: 0.0016
    }
    nmr_pbe0_augpcs1 {
      val: 110.2848
      val: 110.2848
      val: 30.1856
      val: 30.1856
      prec: 0.0064
      prec: 0.0064
      prec: 0.0016
      prec: 0.0016
    }
    nmr_b3lyp_631ppgdp {
      val: 130.2528
      val: 130.2528
      val: 30.3504
      val: 30.3504
      prec: 0.0064
      prec: 0.0064
      prec: 0.0016
      prec: 0.0016
    }
    nmr_b3lyp_augpcs1 {
      val: 107.5648
      val: 107.5648
      val: 30.3392
      val: 30.3392
      prec: 0.0064
      prec: 0.0064
      prec: 0.0016
      prec: 0.0016
    }
    chg_mul_pbe0_augpc1 {
      val: -0.2548
      val: -0.2548
      val: 0.2548
      val: 0.2548
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_mul_hf_631gd {
      val: -0.2816
      val: -0.2816
      val: 0.2816
      val: 0.2816
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_loe_pbe0_augpc1 {
      val: -0.0028
      val: -0.0028
      val: 0.0028
      val: 0.0028
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_loe_hf_631gd {
      val: -0.1779
      val: -0.1779
      val: 0.1779
      val: 0.1779
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_nat_pbe0_augpc1 {
      val: -0.2355
      val: -0.2355
      val: 0.2355
      val: 0.2355
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_nat_hf_631gd {
      val: -0.2429
      val: -0.2429
      val: 0.2429
      val: 0.2429
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    partial_charges_paboon_pbe0_aug_pc_1 {
      val: -0.0185
      val: -0.0185
      val: 0.0185
      val: 0.0185
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    partial_charges_paboon_hf_6_31gd {
      val: -0.1275
      val: -0.1275
      val: 0.1275
      val: 0.1275
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_esp_pbe0_augpc1 {
      val: -0.287
      val: -0.287
      val: 0.287
      val: 0.287
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    chg_esp_hf_631gd {
      val: -0.2984
      val: -0.2984
      val: 0.2984
      val: 0.2984
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
      prec: 0.0001
    }
    elec_pol_pbe0_augpc1 {
      xx: 19.22399
      yy: 19.22399
      zz: 30.9373
      xy: -0.0
    }
    elec_dip_pbe0_augpc1 {
      x: -0.0
    }
    elec_dip_hf_631gd {
      x: -0.0
      y: -0.0
      z: -0.0
    }
    elec_qua_pbe0_augpc1 {
      xx: -10.25411
      yy: -10.25411
      zz: -5.22335
    }
    elec_qua_hf_631gd {
      xx: -9.97016
      yy: -9.97016
      zz: -4.83733
      xz: -0.0
      yz: -0.0
    }
    elec_oct_pbe0_augpc1 {
      xxx: -0.0
      yyy: -0.0
      zzz: -0.0
      xxy: -0.0
      xxz: -0.0
      xyy: -0.0
      xyz: -0.0
    }
    elec_oct_hf_631gd {
      xxx: -0.0
      yyy: -0.0
      zzz: -0.0
      xxy: -0.0
      xxz: -0.0
      xyy: -0.0
      yyz: -0.0
      xzz: -0.0
      yzz: -0.0
    }
    compute_cluster_info: "Stage 1  Host IP:   XXX.YYY.200.108\nStage 1  Cluster:   alchemy\nStage 1  Cores:        24\nStage 1  CPU type:     23\nStage 2  Host IP:   XXX.YYY.200.108\nStage 2  Cluster:   alchemy\nStage 2  Cores:        24\nStage 2  CPU type:     23\n"
    symmetry_used_in_calculation: true
    number_imaginary_frequencies: 0
    number_of_optimization_runs: 1
    wf_diag_d1_2sp {
      val: 0.0249
    }
    wf_diag_t1_2sp {
      val: 0.0123
    }
    wf_diag_t1_2sd {
      val: 0.0122
    }
    wf_diag_t1_3psd {
      val: 0.0129
    }
    calculation_statistics {
      computing_location: "Geo"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "Force"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "MP2"
      timings: "1"
    }
    calculation_statistics {
      computing_location: "CC"
      timings: "3"
    }
    calculation_statistics {
      computing_location: "Polar"
      timings: "1"
    }
    calculation_statistics {
      computing_location: "Elec"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "NMRs"
      timings: "0"
    }
    calculation_statistics {
      computing_location: "NMRl"
      timings: "2"
    }
    calculation_statistics {
      computing_location: "Exci"
      timings: "1"
    }
    calculation_statistics {
      computing_location: "IP"
      timings: "2"
    }
    spe_comp_eccsd {
      val: -77.20887
    }
    at2_gen_t1_exc {
    }
    at2_gen_bsr_left {
      val: " molecule"
    }
    at2_gen_bsr_right {
      val: " 1  HC#CH"
    }
    at2_std_b5_ereac {
      val: -0.01
    }
    at2_um_b5_ereac {
      val: -0.01
    }
    at2_um_b5_ereac_unc {
    }
    at2_std_b6_ereac {
      val: -0.01
    }
    at2_um_b6_ereac {
      val: -0.01
    }
    at2_um_b6_ereac_unc {
    }
    at2_std_eccsd_ereac {
      val: -0.0
    }
    at2_um_eccsd_ereac {
      val: -0.0
    }
    at2_um_eccsd_ereac_unc {
    }
    at2_std_b5_eae {
      val: 404.95
    }
    at2_um_b5_eae {
      val: 405.03
    }
    at2_um_b5_eae_unc {
      val: 0.17
    }
    at2_std_b6_eae {
      val: 404.95
    }
    at2_um_b6_eae {
      val: 405.03
    }
    at2_um_b6_eae_unc {
      val: 0.17
    }
    at2_std_eccsd_eae {
      val: 404.96
    }
    at2_um_eccsd_eae {
      val: 405.04
    }
    at2_um_eccsd_eae_unc {
      val: 0.17
    }
    at2_std_b5_ea0 {
      val: 388.52
    }
    at2_um_b5_ea0 {
      val: 388.55
    }
    at2_um_b5_ea0_unc {
      val: 0.21
    }
    at2_std_b6_ea0 {
      val: 388.52
    }
    at2_um_b6_ea0 {
      val: 388.55
    }
    at2_um_b6_ea0_unc {
      val: 0.21
    }
    at2_std_eccsd_ea0 {
      val: 388.53
    }
    at2_um_eccsd_ea0 {
      val: 388.56
    }
    at2_um_eccsd_ea0_unc {
      val: 0.21
    }
    at2_std_b5_hf0 {
      val: 54.8
    }
    at2_um_b5_hf0 {
      val: 54.77
    }
    at2_um_b5_hf0_unc {
      val: 0.21
    }
    at2_std_b6_hf0 {
      val: 54.8
    }
    at2_um_b6_hf0 {
      val: 54.77
    }
    at2_um_b6_hf0_unc {
      val: 0.21
    }
    at2_std_eccsd_hf0 {
      val: 54.79
    }
    at2_um_eccsd_hf0 {
      val: 54.77
    }
    at2_um_eccsd_hf0_unc {
      val: 0.21
    }
    at2_std_b5_hf298 {
      val: 54.69
    }
    at2_um_b5_hf298 {
      val: 54.66
    }
    at2_um_b5_hf298_unc {
      val: 0.25
    }
    at2_std_b6_hf298 {
      val: 54.69
    }
    at2_um_b6_hf298 {
      val: 54.66
    }
    at2_um_b6_hf298_unc {
      val: 0.25
    }
    at2_std_eccsd_hf298 {
      val: 54.68
    }
    at2_um_eccsd_hf298 {
      val: 54.65
    }
    at2_um_eccsd_hf298_unc {
      val: 0.25
    }
    at2_std_zpe {
      val: 16.43
    }
    at2_um_zpe {
      val: 16.48
    }
    at2_um_zpe_unc {
      val: 0.13
    }
    vib_freq {
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 0.0
      val: 586.0
      val: 586.0
      val: 764.4
      val: 764.4
      val: 2080.1
      val: 3426.7
      val: 3532.0
    }
    vib_mode {
      disp {
        x: -0.1212
        y: 0.0162
      }
      disp {
        x: 0.3447
        y: 0.0345
      }
      disp {
        x: -0.5354
      }
      disp {
        x: 0.7588
        y: 0.0508
      }
    }
    vib_mode {
      disp {
        x: 0.5476
        y: -0.0245
      }
      disp {
        x: 0.2899
        y: -0.0521
      }
      disp {
        x: 0.7767
      }
      disp {
        x: 0.0609
        y: -0.0765
      }
    }
    vib_mode {
      disp {
        x: 0.065
        y: 0.2517
      }
      disp {
        x: -0.0175
        y: 0.5349
      }
      disp {
        x: 0.1383
      }
      disp {
        x: -0.0908
        y: 0.7866
      }
    }
    vib_mode {
      disp {
        y: -0.3585
      }
      disp {
        y: 0.1049
      }
      disp {
        y: -0.7703
      }
      disp {
        y: 0.5168
      }
    }
    vib_mode {
      disp {
        z: 0.5
      }
      disp {
        z: 0.5
      }
      disp {
        z: 0.5
      }
      disp {
        z: 0.5
      }
    }
    vib_mode {
      disp {
        y: -0.1605
      }
      disp {
        y: 0.1605
      }
      disp {
        y: 0.6886
      }
      disp {
        y: -0.6886
      }
    }
    vib_mode {
      disp {
        x: -0.1605
      }
      disp {
        x: 0.1605
      }
      disp {
        x: 0.6886
      }
      disp {
        x: -0.6886
      }
    }
    vib_mode {
      disp {
        y: 0.0591
      }
      disp {
        y: 0.0591
      }
      disp {
        y: -0.7046
      }
      disp {
        y: -0.7046
      }
    }
    vib_mode {
      disp {
        x: 0.0591
      }
      disp {
        x: 0.0591
      }
      disp {
        x: -0.7046
      }
      disp {
        x: -0.7046
      }
    }
    vib_mode {
      disp {
        z: 0.3537
      }
      disp {
        z: -0.3537
      }
      disp {
        z: 0.6123
      }
      disp {
        z: -0.6123
      }
    }
    vib_mode {
      disp {
        z: 0.0591
      }
      disp {
        z: 0.0591
      }
      disp {
        z: -0.7046
      }
      disp {
        z: -0.7046
      }
    }
    vib_mode {
      disp {
        z: 0.1017
      }
      disp {
        z: -0.1017
      }
      disp {
        z: -0.6998
      }
      disp {
        z: 0.6998
      }
    }
  }
  bond_topo {
    atom: ATOM_C
    atom: ATOM_C
    atom: ATOM_H
    atom: ATOM_H
    bond {
      atom_b: 1
      bond_type: BOND_TRIPLE
    }
    bond {
      atom_b: 2
      bond_type: BOND_SINGLE
    }
    bond {
      atom_a: 1
      atom_b: 3
      bond_type: BOND_SINGLE
    }
    smiles: "C#C"
    topo_id: 20
    info: 1
  }
}
